[(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

C48H80O8 — CID 44592378

IUPAC[(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
SMILESCCC(CC)C(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](OC(=O)C(CC)CC)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@@H](OC(=O)C(CC)CC)C(C)(C)O
InChIInChI=1S/C48H80O8/c1-15-30(16-2)41(50)54-35-28-34-33(21-25-47(34,13)48(14)26-22-37-44(8,9)38(49)23-24-46(37,12)39(35)48)29(7)27-36(55-42(51)31(17-3)18-4)40(45(10,11)53)56-43(52)32(19-5)20-6/h29-32,35-37,39-40,53H,15-28H2,1-14H3/t29-,35+,36+,37+,39+,40-,46+,47+,48+/m1/s1
InChIKeyGZLNXTWHGGVHQQ-DGACQIAESA-N
MW785.16 g/mol
LogP10.76
Rot. Bonds17

About [(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

[(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 (PubChem CID 44592378) has the molecular formula C48H80O8 and a molecular weight of 785.16 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID44592378
Molecular FormulaC48H80O8
Molecular Weight785.16 g/mol
Exact Mass784.59
IUPAC Name[(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
SMILESCCC(CC)C(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](OC(=O)C(CC)CC)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@@H](OC(=O)C(CC)CC)C(C)(C)O
InChIInChI=1S/C48H80O8/c1-15-30(16-2)41(50)54-35-28-34-33(21-25-47(34,13)48(14)26-22-37-44(8,9)38(49)23-24-46(37,12)39(35)48)29(7)27-36(55-42(51)31(17-3)18-4)40(45(10,11)53)56-43(52)32(19-5)20-6/h29-32,35-37,39-40,53H,15-28H2,1-14H3/t29-,35+,36+,37+,39+,40-,46+,47+,48+/m1/s1
InChIKeyGZLNXTWHGGVHQQ-DGACQIAESA-N
XLogP10.76
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.16
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,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 with MolForge

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Related Compounds

[(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
[(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
[(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
(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
(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
[(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
(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
(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
[(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
(1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
CID 163093536
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(CC)C(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](OC(=O)C(CC)CC)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@@H](OC(=O)C(CC)CC)C(C)(C)O.
What is the InChIKey of [(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?
The InChIKey is GZLNXTWHGGVHQQ-DGACQIAESA-N. The full InChI is InChI=1S/C48H80O8/c1-15-30(16-2)41(50)54-35-28-34-33(21-25-47(34,13)48(14)26-22-37-44(8,9)38(49)23-24-46(37,12)39(35)48)29(7)27-36(55-42(51)31(17-3)18-4)40(45(10,11)53)56-43(52)32(19-5)20-6/h29-32,35-37,39-40,53H,15-28H2,1-14H3/t29-,35+,36+,37+,39+,40-,46+,47+,48+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 785.16 g/mol, XLogP of 10.76, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 44592378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).