(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C30H52O2 — CID 10694621

IUPAC(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCOCO[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@H]32)C1
InChIInChI=1S/C30H52O2/c1-20(2)21(3)8-9-22(4)26-12-13-27-25-11-10-23-18-24(32-19-31-7)14-16-29(23,5)28(25)15-17-30(26,27)6/h11,20-24,26-28H,8-10,12-19H2,1-7H3/t21-,22-,23+,24+,26-,27+,28+,29+,30-/m1/s1
InChIKeyMLZBUOIECYSOFW-JWOYFODFSA-N
MW444.74 g/mol
LogP8.26
Rot. Bonds8

About (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 10694621) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID10694621
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCOCO[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@H]32)C1
InChIInChI=1S/C30H52O2/c1-20(2)21(3)8-9-22(4)26-12-13-27-25-11-10-23-18-24(32-19-31-7)14-16-29(23,5)28(25)15-17-30(26,27)6/h11,20-24,26-28H,8-10,12-19H2,1-7H3/t21-,22-,23+,24+,26-,27+,28+,29+,30-/m1/s1
InChIKeyMLZBUOIECYSOFW-JWOYFODFSA-N
XLogP8.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035378
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 74052191
[(3S,5S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91753720
[(3S,10S,13R,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91750852
(3aS,3bS,5aR,6R,8aR,10aS)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one
CID 93232982
[(5S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427288
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 635170
[(3S,9R,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 15408919
sodium [(3S,9R,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 23687589

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 10694621) is (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is COCO[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@H]32)C1.
What is the InChIKey of (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is MLZBUOIECYSOFW-JWOYFODFSA-N. The full InChI is InChI=1S/C30H52O2/c1-20(2)21(3)8-9-22(4)26-12-13-27-25-11-10-23-18-24(32-19-31-7)14-16-29(23,5)28(25)15-17-30(26,27)6/h11,20-24,26-28H,8-10,12-19H2,1-7H3/t21-,22-,23+,24+,26-,27+,28+,29+,30-/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 444.74 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 10694621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).