(3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol

C30H52O4 — CID 90956955

IUPAC(3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol
SMILESCC(C)(O)C=CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
InChIInChI=1S/C30H52O4/c1-25(2,33)14-9-15-30(8,34)24-19-10-11-22-27(5)16-13-23(32)26(3,4)21(27)12-17-28(22,6)29(19,7)18-20(24)31/h9,14,19-24,31-34H,10-13,15-18H2,1-8H3/t19-,20-,21?,22+,23-,24+,27-,28+,29-,30-/m0/s1
InChIKeyMUBXJZNIPHBTRG-CFXZEKJWSA-N
MW476.74 g/mol
LogP5.47
Rot. Bonds4

About (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol

(3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol (PubChem CID 90956955) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol.

Molecular Properties

Compound Name(3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol
PubChem CID90956955
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name(3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol
SMILESCC(C)(O)C=CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
InChIInChI=1S/C30H52O4/c1-25(2,33)14-9-15-30(8,34)24-19-10-11-22-27(5)16-13-23(32)26(3,4)21(27)12-17-28(22,6)29(19,7)18-20(24)31/h9,14,19-24,31-34H,10-13,15-18H2,1-8H3/t19-,20-,21?,22+,23-,24+,27-,28+,29-,30-/m0/s1
InChIKeyMUBXJZNIPHBTRG-CFXZEKJWSA-N
XLogP5.47
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol with MolForge

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Related Compounds

(3S,8R,9R,10R,13R,14S,17R)-17-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67630201
(3R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 163049113
(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 101277263
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101383983
3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 14733607
1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 15560607
(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162854913
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101280170
(3R,8R,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58590937
17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-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-3,11,12-triol
CID 163010212
(3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol
CID 22294660
[(3R,8R,10R,12R,14R)-12-acetyloxy-17-(2,6-dihydroxy-6-methylhept-4-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]phenanthren-3-yl] acetate
CID 91270349

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol?
The IUPAC name of (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol (CID 90956955) is (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol.
What is the SMILES notation for (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol?
The canonical SMILES for (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol is CC(C)(O)C=CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C.
What is the InChIKey of (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol?
The InChIKey is MUBXJZNIPHBTRG-CFXZEKJWSA-N. The full InChI is InChI=1S/C30H52O4/c1-25(2,33)14-9-15-30(8,34)24-19-10-11-22-27(5)16-13-23(32)26(3,4)21(27)12-17-28(22,6)29(19,7)18-20(24)31/h9,14,19-24,31-34H,10-13,15-18H2,1-8H3/t19-,20-,21?,22+,23-,24+,27-,28+,29-,30-/m0/s1.
What are the key properties of (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol?
(3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol has a molecular weight of 476.74 g/mol, XLogP of 5.47, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-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-3,16-diol is sourced from PubChem (CID 90956955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).