[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate

C29H47ClO2 — CID 88887236

IUPAC[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate
SMILESCC(C)CCC[C@@H](C)C1CC[C@H]2[C@]3(C)CC=C4CC(OC(=O)Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47ClO2/c1-19(2)8-7-9-20(3)23-10-11-24-28(23,5)17-14-25-27(4)16-13-22(32-26(30)31)18-21(27)12-15-29(24,25)6/h12,19-20,22-25H,7-11,13-18H2,1-6H3/t20-,22?,23?,24-,25-,27+,28-,29+/m1/s1
InChIKeyAKURBGWGEDESIC-MVBOJUPPSA-N
MW463.15 g/mol
LogP9.16
Rot. Bonds6

About [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate

[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate (PubChem CID 88887236) has the molecular formula C29H47ClO2 and a molecular weight of 463.15 g/mol. Its IUPAC name is [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate.

Molecular Properties

Compound Name[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate
PubChem CID88887236
Molecular FormulaC29H47ClO2
Molecular Weight463.15 g/mol
Exact Mass462.33
IUPAC Name[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate
SMILESCC(C)CCC[C@@H](C)C1CC[C@H]2[C@]3(C)CC=C4CC(OC(=O)Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47ClO2/c1-19(2)8-7-9-20(3)23-10-11-24-28(23,5)17-14-25-27(4)16-13-22(32-26(30)31)18-21(27)12-15-29(24,25)6/h12,19-20,22-25H,7-11,13-18H2,1-6H3/t20-,22?,23?,24-,25-,27+,28-,29+/m1/s1
InChIKeyAKURBGWGEDESIC-MVBOJUPPSA-N
XLogP9.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.15
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate with MolForge

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Related Compounds

[(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate
CID 177154522
[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-4-oxobutanoate
CID 166045562
(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 126760840
[(3S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 124917309
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 99573263
(3R,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3-pentyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 176556647
[(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate
CID 168884085
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 25001158
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 99571212
[(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate;[(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate;ethane-1,2-diamine
CID 159615873
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 147841236
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate?
The IUPAC name of [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate (CID 88887236) is [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate.
What is the SMILES notation for [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate?
The canonical SMILES for [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate is CC(C)CCC[C@@H](C)C1CC[C@H]2[C@]3(C)CC=C4CC(OC(=O)Cl)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate?
The InChIKey is AKURBGWGEDESIC-MVBOJUPPSA-N. The full InChI is InChI=1S/C29H47ClO2/c1-19(2)8-7-9-20(3)23-10-11-24-28(23,5)17-14-25-27(4)16-13-22(32-26(30)31)18-21(27)12-15-29(24,25)6/h12,19-20,22-25H,7-11,13-18H2,1-6H3/t20-,22?,23?,24-,25-,27+,28-,29+/m1/s1.
What are the key properties of [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate?
[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate has a molecular weight of 463.15 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate is sourced from PubChem (CID 88887236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).