(6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione

C28H44O4S2 — CID 144842206

IUPAC(6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
SMILESCC(C)=CCCC(C)(O)C1CC[C@]2(C)C1C(=O)C[C@@H]1C3(S)CCC(=O)C(C)(C)C3[C@@H](O)CC12S
InChIInChI=1S/C28H44O4S2/c1-16(2)8-7-11-26(6,32)17-9-12-25(5)22(17)18(29)14-20-27(33)13-10-21(31)24(3,4)23(27)19(30)15-28(20,25)34/h8,17,19-20,22-23,30,32-34H,7,9-15H2,1-6H3/t17?,19-,20+,22?,23?,25+,26?,27?,28?/m0/s1
InChIKeyWFZMXZNIBUGBHS-HGKFVAMJSA-N
MW508.79 g/mol
LogP5.21
Rot. Bonds4

About (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione

(6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione (PubChem CID 144842206) has the molecular formula C28H44O4S2 and a molecular weight of 508.79 g/mol. Its IUPAC name is (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione.

Molecular Properties

Compound Name(6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
PubChem CID144842206
Molecular FormulaC28H44O4S2
Molecular Weight508.79 g/mol
Exact Mass508.27
IUPAC Name(6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
SMILESCC(C)=CCCC(C)(O)C1CC[C@]2(C)C1C(=O)C[C@@H]1C3(S)CCC(=O)C(C)(C)C3[C@@H](O)CC12S
InChIInChI=1S/C28H44O4S2/c1-16(2)8-7-11-26(6,32)17-9-12-25(5)22(17)18(29)14-20-27(33)13-10-21(31)24(3,4)23(27)19(30)15-28(20,25)34/h8,17,19-20,22-23,30,32-34H,7,9-15H2,1-6H3/t17?,19-,20+,22?,23?,25+,26?,27?,28?/m0/s1
InChIKeyWFZMXZNIBUGBHS-HGKFVAMJSA-N
XLogP5.21
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione with MolForge

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Related Compounds

(3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 23643462
(8R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159797203
(5S,6S,8R,9R,10R,13S,14S,17S)-17-[(2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-6-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91613138
(1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162887643
(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 155535799
(2S)-2-hydroxy-6-methyl-2-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
CID 101306725
(5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 163199257
(3R,5S,6R,8S,9S,10S,12S,13S,14S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 125463125
(3S,5R,6S,8R,9R,10S,12R,13R,14R,17R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 124917915
(1R,3aR,5R,9aS)-5-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
CID 162883732
(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 155513214
12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163067664

Frequently Asked Questions

What is the IUPAC name of (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
The IUPAC name of (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione (CID 144842206) is (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione.
What is the SMILES notation for (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
The canonical SMILES for (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione is CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1C(=O)C[C@@H]1C3(S)CCC(=O)C(C)(C)C3[C@@H](O)CC12S.
What is the InChIKey of (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
The InChIKey is WFZMXZNIBUGBHS-HGKFVAMJSA-N. The full InChI is InChI=1S/C28H44O4S2/c1-16(2)8-7-11-26(6,32)17-9-12-25(5)22(17)18(29)14-20-27(33)13-10-21(31)24(3,4)23(27)19(30)15-28(20,25)34/h8,17,19-20,22-23,30,32-34H,7,9-15H2,1-6H3/t17?,19-,20+,22?,23?,25+,26?,27?,28?/m0/s1.
What are the key properties of (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
(6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione has a molecular weight of 508.79 g/mol, XLogP of 5.21, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione is sourced from PubChem (CID 144842206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).