(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one

C60H98O6 — CID 161057060

IUPAC(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
SMILESCC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CCCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C.CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CCCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H50O3.C30H48O3/c2*1-7-22(18(2)3)28(33)27(32)19(4)24-9-8-10-25-23-12-11-20-17-21(31)13-15-29(20,5)26(23)14-16-30(24,25)6/h17-19,22-28,32-33H,7-16H2,1-6H3;13,15,17-19,22-28,32-33H,7-12,14,16H2,1-6H3/t2*19-,22-,23?,24+,25?,26?,27-,28-,29-,30+/m00/s1
InChIKeyUCWVDENJYVHLEB-GPDNSMRCSA-N
MW915.44 g/mol
LogP12.91
Rot. Bonds12

About (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one

(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one (PubChem CID 161057060) has the molecular formula C60H98O6 and a molecular weight of 915.44 g/mol. Its IUPAC name is (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one.

Molecular Properties

Compound Name(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
PubChem CID161057060
Molecular FormulaC60H98O6
Molecular Weight915.44 g/mol
Exact Mass914.74
IUPAC Name(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
SMILESCC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CCCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C.CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CCCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H50O3.C30H48O3/c2*1-7-22(18(2)3)28(33)27(32)19(4)24-9-8-10-25-23-12-11-20-17-21(31)13-15-29(20,5)26(23)14-16-30(24,25)6/h17-19,22-28,32-33H,7-16H2,1-6H3;13,15,17-19,22-28,32-33H,7-12,14,16H2,1-6H3/t2*19-,22-,23?,24+,25?,26?,27-,28-,29-,30+/m00/s1
InChIKeyUCWVDENJYVHLEB-GPDNSMRCSA-N
XLogP12.91
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.44
LogP ≤ 512.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 68595575
(8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135369143
(8S,9R,10R,13S,14S,17R)-17-[(2S)-1,1-dihydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68510195
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101055032
17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143742233
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132
(8S,9S,10R,13S,14S)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 102271705
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634

Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?
The IUPAC name of (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one (CID 161057060) is (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one.
What is the SMILES notation for (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?
The canonical SMILES for (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one is CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CCCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C.CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CCCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?
The InChIKey is UCWVDENJYVHLEB-GPDNSMRCSA-N. The full InChI is InChI=1S/C30H50O3.C30H48O3/c2*1-7-22(18(2)3)28(33)27(32)19(4)24-9-8-10-25-23-12-11-20-17-21(31)13-15-29(20,5)26(23)14-16-30(24,25)6/h17-19,22-28,32-33H,7-16H2,1-6H3;13,15,17-19,22-28,32-33H,7-12,14,16H2,1-6H3/t2*19-,22-,23?,24+,25?,26?,27-,28-,29-,30+/m00/s1.
What are the key properties of (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?
(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one has a molecular weight of 915.44 g/mol, XLogP of 12.91, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one;(4aR,6aS,7R)-7-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one is sourced from PubChem (CID 161057060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).