(1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

C29H40O5 — CID 172883502

IUPAC(1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2C1CCC2C3CC=C4C[C@@H](OC)CC(=O)[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H40O5/c1-16-26(31)34-24-14-28(16,3)33-15-20(24)22-9-8-21-19-7-6-17-12-18(32-5)13-25(30)29(17,4)23(19)10-11-27(21,22)2/h6,18-24H,1,7-15H2,2-5H3/t18-,19?,20+,21?,22?,23?,24-,27+,28-,29+/m1/s1
InChIKeyWUWPIIIJZUWGAB-LSYMSYOUSA-N
MW468.63 g/mol
LogP5.04
Rot. Bonds2

About (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 172883502) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID172883502
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name(1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2C1CCC2C3CC=C4C[C@@H](OC)CC(=O)[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H40O5/c1-16-26(31)34-24-14-28(16,3)33-15-20(24)22-9-8-21-19-7-6-17-12-18(32-5)13-25(30)29(17,4)23(19)10-11-27(21,22)2/h6,18-24H,1,7-15H2,2-5H3/t18-,19?,20+,21?,22?,23?,24-,27+,28-,29+/m1/s1
InChIKeyWUWPIIIJZUWGAB-LSYMSYOUSA-N
XLogP5.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one with MolForge

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Related Compounds

(1R,5R,8R)-8-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 71664733
(1R,4R,5R,8R)-8-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162984083
(1S,4R,5S,8R)-8-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162984085
(1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one
CID 16757188
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 57018392
17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 3580302
[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate
CID 11968399
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
2-hydroxy-1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 45103137
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 129107367

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 172883502) is (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one is C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2C1CCC2C3CC=C4C[C@@H](OC)CC(=O)[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is WUWPIIIJZUWGAB-LSYMSYOUSA-N. The full InChI is InChI=1S/C29H40O5/c1-16-26(31)34-24-14-28(16,3)33-15-20(24)22-9-8-21-19-7-6-17-12-18(32-5)13-25(30)29(17,4)23(19)10-11-27(21,22)2/h6,18-24H,1,7-15H2,2-5H3/t18-,19?,20+,21?,22?,23?,24-,27+,28-,29+/m1/s1.
What are the key properties of (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 468.63 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 172883502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).