[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate

C39H60O10 — CID 44592459

IUPAC[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate
SMILESC=C(C)[C@H](OC(=O)COC)[C@H](C[C@@H](C)C1=C2C[C@H](OC(=O)COC)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)OC(=O)COC
InChIInChI=1S/C39H60O10/c1-23(2)34(49-33(43)22-46-11)27(47-31(41)20-44-9)18-24(3)25-12-16-38(7)26(25)19-28(48-32(42)21-45-10)35-37(6)15-14-30(40)36(4,5)29(37)13-17-39(35,38)8/h24,27-29,34-35H,1,12-22H2,2-11H3/t24-,27+,28+,29+,34+,35+,37+,38+,39+/m1/s1
InChIKeyFLKBLPVQQSSTHU-QRQRUFKASA-N
MW688.90 g/mol
LogP6.19
Rot. Bonds14

About [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate

[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate (PubChem CID 44592459) has the molecular formula C39H60O10 and a molecular weight of 688.90 g/mol. Its IUPAC name is [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate
PubChem CID44592459
Molecular FormulaC39H60O10
Molecular Weight688.90 g/mol
Exact Mass688.42
IUPAC Name[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate
SMILESC=C(C)[C@H](OC(=O)COC)[C@H](C[C@@H](C)C1=C2C[C@H](OC(=O)COC)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)OC(=O)COC
InChIInChI=1S/C39H60O10/c1-23(2)34(49-33(43)22-46-11)27(47-31(41)20-44-9)18-24(3)25-12-16-38(7)26(25)19-28(48-32(42)21-45-10)35-37(6)15-14-30(40)36(4,5)29(37)13-17-39(35,38)8/h24,27-29,34-35H,1,12-22H2,2-11H3/t24-,27+,28+,29+,34+,35+,37+,38+,39+/m1/s1
InChIKeyFLKBLPVQQSSTHU-QRQRUFKASA-N
XLogP6.19
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 155531556
[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis(2-ethylbutanoyloxy)-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-ethylbutanoate
CID 44592378
[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis(cyclopentanecarbonyloxy)-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] cyclopentanecarboxylate
CID 44592385
[(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate
CID 44592469
[(3S,4S,6R)-2,4-dihydroxy-6-[(8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate
CID 5317289
[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate
CID 44577631
(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 15558616
(5S,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 86312125
[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate
CID 44592465
(5R,8S,9R,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 162927971
(4S,5R,8S,9S,10S,11S,14R)-17-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-11-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 102502544

Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate?
The IUPAC name of [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate (CID 44592459) is [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate.
What is the SMILES notation for [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate?
The canonical SMILES for [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate is C=C(C)[C@H](OC(=O)COC)[C@H](C[C@@H](C)C1=C2C[C@H](OC(=O)COC)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)OC(=O)COC.
What is the InChIKey of [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate?
The InChIKey is FLKBLPVQQSSTHU-QRQRUFKASA-N. The full InChI is InChI=1S/C39H60O10/c1-23(2)34(49-33(43)22-46-11)27(47-31(41)20-44-9)18-24(3)25-12-16-38(7)26(25)19-28(48-32(42)21-45-10)35-37(6)15-14-30(40)36(4,5)29(37)13-17-39(35,38)8/h24,27-29,34-35H,1,12-22H2,2-11H3/t24-,27+,28+,29+,34+,35+,37+,38+,39+/m1/s1.
What are the key properties of [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate?
[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate has a molecular weight of 688.90 g/mol, XLogP of 6.19, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate is sourced from PubChem (CID 44592459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).