(1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol

C30H50O4 — CID 163002300

IUPAC(1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol
SMILESCC1(C)O[C@@H]1[C@H](O)C[C@H](CO)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)33)11-15-29(6)19(10-14-30(21,29)7)18(17-31)16-22(32)25-27(3,4)34-25/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20-,22-,23+,24-,25-,28-,29+,30-/m1/s1
InChIKeyCSIGIJCXQQJHKY-ATIRZTIVSA-N
MW474.73 g/mol
LogP5.49
Rot. Bonds5

About (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol

(1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol (PubChem CID 163002300) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol.

Molecular Properties

Compound Name(1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol
PubChem CID163002300
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol
SMILESCC1(C)O[C@@H]1[C@H](O)C[C@H](CO)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)33)11-15-29(6)19(10-14-30(21,29)7)18(17-31)16-22(32)25-27(3,4)34-25/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20-,22-,23+,24-,25-,28-,29+,30-/m1/s1
InChIKeyCSIGIJCXQQJHKY-ATIRZTIVSA-N
XLogP5.49
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol with MolForge

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Related Compounds

(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162875119
(3S,5R,9S,10R,13S,14S,17S)-17-[(2S,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162875121
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10718070
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10646877
(3R,4R,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-ene-3,4-diol
CID 24854308
17-[1-[3-(3,3-dimethyloxiran-2-yl)oxiran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162937258
(3S)-5-[(1R)-1-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,2-dimethyloxolane-3,4-diol
CID 101297598
(3S,4S,6S)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4-triol
CID 162910081
(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10623093
(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002
(2R)-2-[(2R)-2-[(3R,5R,9S,10R,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-2H-furan-5-one
CID 14101576
(E,6S)-6-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162964136

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol?
The IUPAC name of (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol (CID 163002300) is (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol.
What is the SMILES notation for (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol?
The canonical SMILES for (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol is CC1(C)O[C@@H]1[C@H](O)C[C@H](CO)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol?
The InChIKey is CSIGIJCXQQJHKY-ATIRZTIVSA-N. The full InChI is InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)33)11-15-29(6)19(10-14-30(21,29)7)18(17-31)16-22(32)25-27(3,4)34-25/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20-,22-,23+,24-,25-,28-,29+,30-/m1/s1.
What are the key properties of (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol?
(1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol has a molecular weight of 474.73 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butane-1,4-diol is sourced from PubChem (CID 163002300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).