(3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one

C27H40O5 — CID 171117803

IUPAC(3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C(O)C3=O
InChIInChI=1S/C27H40O5/c1-15(21(29)10-11-25(2,3)32)17-6-7-18-22-19(9-13-26(17,18)4)27(5)12-8-16(28)14-20(27)23(30)24(22)31/h7,15-17,21,28-30,32H,6,8-14H2,1-5H3/t15-,16-,17+,21+,26+,27+/m0/s1
InChIKeyCGMFZNJRACGYTJ-TURODPQISA-N
MW444.61 g/mol
LogP4.52
Rot. Bonds5

About (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one

(3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one (PubChem CID 171117803) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
PubChem CID171117803
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name(3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C(O)C3=O
InChIInChI=1S/C27H40O5/c1-15(21(29)10-11-25(2,3)32)17-6-7-18-22-19(9-13-26(17,18)4)27(5)12-8-16(28)14-20(27)23(30)24(22)31/h7,15-17,21,28-30,32H,6,8-14H2,1-5H3/t15-,16-,17+,21+,26+,27+/m0/s1
InChIKeyCGMFZNJRACGYTJ-TURODPQISA-N
XLogP4.52
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one (CID 171117803) is (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one is C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C(O)C3=O.
What is the InChIKey of (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is CGMFZNJRACGYTJ-TURODPQISA-N. The full InChI is InChI=1S/C27H40O5/c1-15(21(29)10-11-25(2,3)32)17-6-7-18-22-19(9-13-26(17,18)4)27(5)12-8-16(28)14-20(27)23(30)24(22)31/h7,15-17,21,28-30,32H,6,8-14H2,1-5H3/t15-,16-,17+,21+,26+,27+/m0/s1.
What are the key properties of (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one?
(3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 444.61 g/mol, XLogP of 4.52, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 171117803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).