[(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate

C45H72O7 — CID 44592458

About [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate

[(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate (PubChem CID 44592458) has the molecular formula C45H72O7 and a molecular weight of 725.06 g/mol. Its IUPAC name is [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate.

Molecular Properties

• Compound Name: [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate
• PubChem CID: 44592458
• Molecular Formula: C45H72O7
• Molecular Weight: 725.06 g/mol
• Exact Mass: 724.53
• IUPAC Name: [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate
• SMILES: C=C(C)[C@H](OC(=O)CCCC)[C@H](C[C@@H](C)C1=C2C[C@H](OC(=O)CCCC)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)OC(=O)CCCC
• InChI: InChI=1S/C45H72O7/c1-12-15-18-37(47)50-33(40(29(4)5)52-39(49)20-17-14-3)27-30(6)31-21-25-44(10)32(31)28-34(51-38(48)19-16-13-2)41-43(9)24-23-36(46)42(7,8)35(43)22-26-45(41,44)11/h30,33-35,40-41H,4,12-28H2,1-3,5-11H3/t30-,33+,34+,35+,40+,41+,43+,44+,45+/m1/s1
• InChIKey: VNHULAALYLREEV-UDPBKZKTSA-N
• XLogP: 10.82
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.06
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate?

The IUPAC name of [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate (CID 44592458) is [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate.

What is the SMILES notation for [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate?

The canonical SMILES for [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate is C=C(C)[C@H](OC(=O)CCCC)[C@H](C[C@@H](C)C1=C2C[C@H](OC(=O)CCCC)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)OC(=O)CCCC.

What is the InChIKey of [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate?

The InChIKey is VNHULAALYLREEV-UDPBKZKTSA-N. The full InChI is InChI=1S/C45H72O7/c1-12-15-18-37(47)50-33(40(29(4)5)52-39(49)20-17-14-3)27-30(6)31-21-25-44(10)32(31)28-34(51-38(48)19-16-13-2)41-43(9)24-23-36(46)42(7,8)35(43)22-26-45(41,44)11/h30,33-35,40-41H,4,12-28H2,1-3,5-11H3/t30-,33+,34+,35+,40+,41+,43+,44+,45+/m1/s1.

What are the key properties of [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate?

[(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate has a molecular weight of 725.06 g/mol, XLogP of 10.82, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate is sourced from PubChem (CID 44592458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).