(8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C26H34O4 — CID 57150944

IUPAC(8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OCOC)C(C)=O)[C@@]2(C)C(=C)C(=C)C(=O)C=C12
InChIInChI=1S/C26H34O4/c1-15-12-19-20-9-11-26(18(4)27,30-14-29-7)24(20,5)10-8-21(19)25(6)17(3)16(2)23(28)13-22(15)25/h13,19-21H,1-3,8-12,14H2,4-7H3/t19-,20-,21-,24-,25+,26-/m0/s1
InChIKeyHFTWUHRMOOCHPD-YRNRXMGWSA-N
MW410.55 g/mol
LogP4.96
Rot. Bonds4

About (8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57150944) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID57150944
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OCOC)C(C)=O)[C@@]2(C)C(=C)C(=C)C(=O)C=C12
InChIInChI=1S/C26H34O4/c1-15-12-19-20-9-11-26(18(4)27,30-14-29-7)24(20,5)10-8-21(19)25(6)17(3)16(2)23(28)13-22(15)25/h13,19-21H,1-3,8-12,14H2,4-7H3/t19-,20-,21-,24-,25+,26-/m0/s1
InChIKeyHFTWUHRMOOCHPD-YRNRXMGWSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 57275786
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57262576
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22812363
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-2,3-dioxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
CID 70537707
[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate
CID 88791073
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate
CID 70424186
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11872534
(8S,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11871384
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12951781
[(13S,17R)-17-acetyl-13-methyl-6-methylidene-3-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 45357920
(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 57084919

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 57150944) is (8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OCOC)C(C)=O)[C@@]2(C)C(=C)C(=C)C(=O)C=C12.
What is the InChIKey of (8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HFTWUHRMOOCHPD-YRNRXMGWSA-N. The full InChI is InChI=1S/C26H34O4/c1-15-12-19-20-9-11-26(18(4)27,30-14-29-7)24(20,5)10-8-21(19)25(6)17(3)16(2)23(28)13-22(15)25/h13,19-21H,1-3,8-12,14H2,4-7H3/t19-,20-,21-,24-,25+,26-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 410.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57150944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).