[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate

C34H53NO6 — CID 59964987

About [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate

[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate (PubChem CID 59964987) has the molecular formula C34H53NO6 and a molecular weight of 571.80 g/mol. Its IUPAC name is [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
• PubChem CID: 59964987
• Molecular Formula: C34H53NO6
• Molecular Weight: 571.80 g/mol
• Exact Mass: 571.39
• IUPAC Name: [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
• SMILES: C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)C21C)C1(C)C[C@@H](O)[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3)C(C)C
• InChI: InChI=1S/C34H53NO6/c1-18(2)19(3)10-11-20(4)23-13-14-24-22-12-15-26-32(6,7)30(41-27(38)17-35)25(37)16-33(26,8)28(22)29(39)31(34(23,24)9)40-21(5)36/h14,18,20,23,25-26,29-31,37,39H,3,10-13,15-17,35H2,1-2,4-9H3/t20-,23-,25-,26+,29-,30+,31+,33?,34?/m1/s1
• InChIKey: BBIDGXNKWANUCQ-GMUSSFSRSA-N
• XLogP: 5.25
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.80
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate?

The IUPAC name of [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate (CID 59964987) is [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate.

What is the SMILES notation for [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate?

The canonical SMILES for [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate is C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)C21C)C1(C)C[C@@H](O)[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3)C(C)C.

What is the InChIKey of [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate?

The InChIKey is BBIDGXNKWANUCQ-GMUSSFSRSA-N. The full InChI is InChI=1S/C34H53NO6/c1-18(2)19(3)10-11-20(4)23-13-14-24-22-12-15-26-32(6,7)30(41-27(38)17-35)25(37)16-33(26,8)28(22)29(39)31(34(23,24)9)40-21(5)36/h14,18,20,23,25-26,29-31,37,39H,3,10-13,15-17,35H2,1-2,4-9H3/t20-,23-,25-,26+,29-,30+,31+,33?,34?/m1/s1.

What are the key properties of [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate?

[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate has a molecular weight of 571.80 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate is sourced from PubChem (CID 59964987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).