(1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C33H53NO3 — CID 56651584

About (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 56651584) has the molecular formula C33H53NO3 and a molecular weight of 511.79 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 56651584
• Molecular Formula: C33H53NO3
• Molecular Weight: 511.79 g/mol
• Exact Mass: 511.40
• IUPAC Name: (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=CCNC(=O)[C@]12CCC(C(=C)C)C1C1CCC3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C33H53NO3/c1-8-19-34-28(37)33-16-11-22(21(2)3)27(33)23-9-10-25-29(4)14-13-26(36)30(5,20-35)24(29)12-15-32(25,7)31(23,6)17-18-33/h8,22-27,35-36H,1-2,9-20H2,3-7H3,(H,34,37)/t22?,23?,24?,25?,26-,27?,29-,30-,31+,32+,33-/m0/s1
• InChIKey: KSJWQCGFAIISMQ-FZXYOHCFSA-N
• XLogP: 6.28
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.79
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 56651584) is (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is C=CCNC(=O)[C@]12CCC(C(=C)C)C1C1CCC3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is KSJWQCGFAIISMQ-FZXYOHCFSA-N. The full InChI is InChI=1S/C33H53NO3/c1-8-19-34-28(37)33-16-11-22(21(2)3)27(33)23-9-10-25-29(4)14-13-26(36)30(5,20-35)24(29)12-15-32(25,7)31(23,6)17-18-33/h8,22-27,35-36H,1-2,9-20H2,3-7H3,(H,34,37)/t22?,23?,24?,25?,26-,27?,29-,30-,31+,32+,33-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

(1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 511.79 g/mol, XLogP of 6.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-N-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 56651584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).