(3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione

C22H28O5 — CID 125124712

IUPAC(3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione
SMILESCC1(C)C2=C(O)C(=O)C3=C(C(=O)C[C@@]4(C)C(=O)CC[C@]34C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C22H28O5/c1-19(2)12(24)6-8-20(3)14-11(23)10-22(5)13(25)7-9-21(22,4)15(14)16(26)17(27)18(19)20/h12,24,27H,6-10H2,1-5H3/t12-,20+,21+,22-/m0/s1
InChIKeyGVIAMIGKWDQCSW-TYVQGBEVSA-N
MW372.46 g/mol
LogP3.21
Rot. Bonds

About (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione

(3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione (PubChem CID 125124712) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione.

Molecular Properties

Compound Name(3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione
PubChem CID125124712
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione
SMILESCC1(C)C2=C(O)C(=O)C3=C(C(=O)C[C@@]4(C)C(=O)CC[C@]34C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C22H28O5/c1-19(2)12(24)6-8-20(3)14-11(23)10-22(5)13(25)7-9-21(22,4)15(14)16(26)17(27)18(19)20/h12,24,27H,6-10H2,1-5H3/t12-,20+,21+,22-/m0/s1
InChIKeyGVIAMIGKWDQCSW-TYVQGBEVSA-N
XLogP3.21
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione?
The IUPAC name of (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione (CID 125124712) is (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione.
What is the SMILES notation for (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione?
The canonical SMILES for (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione is CC1(C)C2=C(O)C(=O)C3=C(C(=O)C[C@@]4(C)C(=O)CC[C@]34C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione?
The InChIKey is GVIAMIGKWDQCSW-TYVQGBEVSA-N. The full InChI is InChI=1S/C22H28O5/c1-19(2)12(24)6-8-20(3)14-11(23)10-22(5)13(25)7-9-21(22,4)15(14)16(26)17(27)18(19)20/h12,24,27H,6-10H2,1-5H3/t12-,20+,21+,22-/m0/s1.
What are the key properties of (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione?
(3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione has a molecular weight of 372.46 g/mol, XLogP of 3.21, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione is sourced from PubChem (CID 125124712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).