(3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C156H277N3O7 — CID 161148205

About (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 161148205) has the molecular formula C156H277N3O7 and a molecular weight of 2306.95 g/mol. Its IUPAC name is (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 161148205
• Molecular Formula: C156H277N3O7
• Molecular Weight: 2306.95 g/mol
• Exact Mass: 2305.14
• IUPAC Name: (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(N(C)C)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CN(C)CC[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CN(C)C[C@H]2O1
• InChI: InChI=1S/C44H79NO2.C43H77NO2.C42H75NO2.C27H46O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46-42-39-41(45(3)4)40-43(42)47-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-43(45-41-36-39-44(3)40-42(41)46-43)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44-40-38-43(3)39-41(40)45-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13-16,19-22,41-43H,5-12,17-18,23-40H2,1-4H3;12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3;12-15,18-21,40-41H,4-11,16-17,22-39H2,1-3H3;9,18-19,21-25,28H,6-8,10-17H2,1-5H3/b15-13-,16-14-,21-19-,22-20-;2*14-12-,15-13-,20-18-,21-19-;/t41?,42-,43+;41-,42+;40-,41+;19-,21+,22+,23-,24+,25+,26+,27-/m.1.1/s1
• InChIKey: UOIHNDXSFQRGNV-XFGCMCLNSA-N
• XLogP: 47.02
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 96
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2306.95
LogP ≤ 5	47.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 161148205) is (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CC(N(C)C)C[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CN(C)CC[C@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2CN(C)C[C@H]2O1.

What is the InChIKey of (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is UOIHNDXSFQRGNV-XFGCMCLNSA-N. The full InChI is InChI=1S/C44H79NO2.C43H77NO2.C42H75NO2.C27H46O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46-42-39-41(45(3)4)40-43(42)47-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-43(45-41-36-39-44(3)40-42(41)46-43)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44-40-38-43(3)39-41(40)45-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13-16,19-22,41-43H,5-12,17-18,23-40H2,1-4H3;12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3;12-15,18-21,40-41H,4-11,16-17,22-39H2,1-3H3;9,18-19,21-25,28H,6-8,10-17H2,1-5H3/b15-13-,16-14-,21-19-,22-20-;2*14-12-,15-13-,20-18-,21-19-;/t41?,42-,43+;41-,42+;40-,41+;19-,21+,22+,23-,24+,25+,26+,27-/m.1.1/s1.

What are the key properties of (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 2306.95 g/mol, XLogP of 47.02, 96 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine;(3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;(3aS,7aR)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 161148205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).