(2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol

C28H46O5 — CID 44575597

IUPAC(2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol
SMILESC=C(C[C@H](O)[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIInChI=1S/C28H46O5/c1-16(25(2,3)32)15-23(30)28(6,33)22-10-9-18-17-7-8-20-24(31)21(29)12-14-26(20,4)19(17)11-13-27(18,22)5/h8,17-19,21-24,29-33H,1,7,9-15H2,2-6H3/t17-,18-,19-,21-,22-,23-,24+,26+,27-,28-/m0/s1
InChIKeyRDGFOCPOKUUIFP-FLMXEVAOSA-N
MW462.67 g/mol
LogP3.73
Rot. Bonds5

About (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol

(2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol (PubChem CID 44575597) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol.

Molecular Properties

Compound Name(2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol
PubChem CID44575597
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol
SMILESC=C(C[C@H](O)[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIInChI=1S/C28H46O5/c1-16(25(2,3)32)15-23(30)28(6,33)22-10-9-18-17-7-8-20-24(31)21(29)12-14-26(20,4)19(17)11-13-27(18,22)5/h8,17-19,21-24,29-33H,1,7,9-15H2,2-6H3/t17-,18-,19-,21-,22-,23-,24+,26+,27-,28-/m0/s1
InChIKeyRDGFOCPOKUUIFP-FLMXEVAOSA-N
XLogP3.73
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol?
The IUPAC name of (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol (CID 44575597) is (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol.
What is the SMILES notation for (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol?
The canonical SMILES for (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol is C=C(C[C@H](O)[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O.
What is the InChIKey of (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol?
The InChIKey is RDGFOCPOKUUIFP-FLMXEVAOSA-N. The full InChI is InChI=1S/C28H46O5/c1-16(25(2,3)32)15-23(30)28(6,33)22-10-9-18-17-7-8-20-24(31)21(29)12-14-26(20,4)19(17)11-13-27(18,22)5/h8,17-19,21-24,29-33H,1,7,9-15H2,2-6H3/t17-,18-,19-,21-,22-,23-,24+,26+,27-,28-/m0/s1.
What are the key properties of (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol?
(2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol has a molecular weight of 462.67 g/mol, XLogP of 3.73, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptane-2,3,6-triol is sourced from PubChem (CID 44575597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).