[(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate

C25H37NO5 — CID 57181020

IUPAC[(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate
SMILESCC(C=O)[C@H]1CC[C@H]2[C@@H]3C(OC(=O)N(C)C)C=C4CC(O)C5OC5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H37NO5/c1-13(12-27)15-6-7-16-20-17(8-9-24(15,16)2)25(3)14(10-18(28)21-22(25)31-21)11-19(20)30-23(29)26(4)5/h11-13,15-22,28H,6-10H2,1-5H3/t13?,15-,16+,17+,18?,19?,20+,21?,22?,24-,25+/m1/s1
InChIKeyGRLNGCCZQBQZRY-RCDFHTEESA-N
MW431.57 g/mol
LogP3.43
Rot. Bonds3

About [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate

[(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate (PubChem CID 57181020) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate
PubChem CID57181020
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Name[(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate
SMILESCC(C=O)[C@H]1CC[C@H]2[C@@H]3C(OC(=O)N(C)C)C=C4CC(O)C5OC5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H37NO5/c1-13(12-27)15-6-7-16-20-17(8-9-24(15,16)2)25(3)14(10-18(28)21-22(25)31-21)11-19(20)30-23(29)26(4)5/h11-13,15-22,28H,6-10H2,1-5H3/t13?,15-,16+,17+,18?,19?,20+,21?,22?,24-,25+/m1/s1
InChIKeyGRLNGCCZQBQZRY-RCDFHTEESA-N
XLogP3.43
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 15485230
2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 88634399
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87708869
(2S)-2-[(7S,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 176936754
(1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol
CID 86748218
2-[(13S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 130253718
[(9S,10R,13R,14R,17R)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-(1-oxopropan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylcarbamate
CID 57181924
[(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10743556
(2S)-2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propanal
CID 89262814
[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate
CID 139846217
[(3R,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-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] acetate
CID 163078506
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-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] acetate
CID 163078507

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate?
The IUPAC name of [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate (CID 57181020) is [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate is CC(C=O)[C@H]1CC[C@H]2[C@@H]3C(OC(=O)N(C)C)C=C4CC(O)C5OC5[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate?
The InChIKey is GRLNGCCZQBQZRY-RCDFHTEESA-N. The full InChI is InChI=1S/C25H37NO5/c1-13(12-27)15-6-7-16-20-17(8-9-24(15,16)2)25(3)14(10-18(28)21-22(25)31-21)11-19(20)30-23(29)26(4)5/h11-13,15-22,28H,6-10H2,1-5H3/t13?,15-,16+,17+,18?,19?,20+,21?,22?,24-,25+/m1/s1.
What are the key properties of [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate?
[(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate has a molecular weight of 431.57 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-(1-oxopropan-2-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 57181020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).