(5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide

C72H119I6O3- — CID 159361165

IUPAC(5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide
SMILESCCC(C)C1CCC2C3C(C)C[C@H]4CC(=O)C=C[C@]4(C)C3CC[C@]12C.CCC(C)C1CCC2C3C(C)C[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C.CCC(C)C1CCC2C3C(C)C[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C.I.II.I[I-]I
InChIInChI=1S/2C24H40O.C24H38O.I3.I2.HI/c3*1-6-15(2)19-7-8-20-22-16(3)13-17-14-18(25)9-11-23(17,4)21(22)10-12-24(19,20)5;1-3-2;1-2;/h2*15-17,19-22H,6-14H2,1-5H3;9,11,15-17,19-22H,6-8,10,12-14H2,1-5H3;;;1H/q;;;-1;;/t3*15?,16?,17-,19?,20?,21?,22?,23-,24+;;;/m000.../s1
InChIKeyWNLQGSLDQPDGOO-OQFJHYJDSA-N
MW1794.16 g/mol
LogP20.46
Rot. Bonds6

About (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide

(5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide (PubChem CID 159361165) has the molecular formula C72H119I6O3- and a molecular weight of 1794.16 g/mol. Its IUPAC name is (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name(5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide
PubChem CID159361165
Molecular FormulaC72H119I6O3-
Molecular Weight1794.16 g/mol
Exact Mass1793.34
IUPAC Name(5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide
SMILESCCC(C)C1CCC2C3C(C)C[C@H]4CC(=O)C=C[C@]4(C)C3CC[C@]12C.CCC(C)C1CCC2C3C(C)C[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C.CCC(C)C1CCC2C3C(C)C[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C.I.II.I[I-]I
InChIInChI=1S/2C24H40O.C24H38O.I3.I2.HI/c3*1-6-15(2)19-7-8-20-22-16(3)13-17-14-18(25)9-11-23(17,4)21(22)10-12-24(19,20)5;1-3-2;1-2;/h2*15-17,19-22H,6-14H2,1-5H3;9,11,15-17,19-22H,6-8,10,12-14H2,1-5H3;;;1H/q;;;-1;;/t3*15?,16?,17-,19?,20?,21?,22?,23-,24+;;;/m000.../s1
InChIKeyWNLQGSLDQPDGOO-OQFJHYJDSA-N
XLogP20.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001794.16
LogP ≤ 520.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide with MolForge

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Related Compounds

(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300
(5S,8R,9S,10S,13R,14S,17R)-17-butan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70537404
(8R,9S,10S,13R,14S,17R)-7-hydroxy-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 69353423
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
(5R,8R,10S,13R,17R)-17-[(5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145259158
(1R,3aS,3bS,9aR,9bS,11aR)-1-butan-2-yl-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 70073014
(5S,7R,8R,9S,10R,13R,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11868176
(10S,13R)-7-hydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146158529
(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 20848987
(5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 126582641
(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70908229
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 24755529

Frequently Asked Questions

What is the IUPAC name of (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide?
The IUPAC name of (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide (CID 159361165) is (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide?
The canonical SMILES for (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide is CCC(C)C1CCC2C3C(C)C[C@H]4CC(=O)C=C[C@]4(C)C3CC[C@]12C.CCC(C)C1CCC2C3C(C)C[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C.CCC(C)C1CCC2C3C(C)C[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C.I.II.I[I-]I.
What is the InChIKey of (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide?
The InChIKey is WNLQGSLDQPDGOO-OQFJHYJDSA-N. The full InChI is InChI=1S/2C24H40O.C24H38O.I3.I2.HI/c3*1-6-15(2)19-7-8-20-22-16(3)13-17-14-18(25)9-11-23(17,4)21(22)10-12-24(19,20)5;1-3-2;1-2;/h2*15-17,19-22H,6-14H2,1-5H3;9,11,15-17,19-22H,6-8,10,12-14H2,1-5H3;;;1H/q;;;-1;;/t3*15?,16?,17-,19?,20?,21?,22?,23-,24+;;;/m000.../s1.
What are the key properties of (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide?
(5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide has a molecular weight of 1794.16 g/mol, XLogP of 20.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,10R,13R)-17-butan-2-yl-7,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;bis((5S,7R,10S,13R)-17-butan-2-yl-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one);molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 159361165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).