(6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one

C30H48N2O3 — CID 11504009

IUPAC(6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
SMILESCC(C)C1=NC2CC=C3CC4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)C4CCC3[C@]2(C)CO1
InChIInChI=1S/C30H48N2O3/c1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h9,17-18,20-22,24-26,34H,10-16H2,1-8H3/t18-,20?,21?,22?,24+,25?,26-,28-,29-,30+/m0/s1
InChIKeyAICOOMRHRUFYCM-JJYVBEHWSA-N
MW484.73 g/mol
LogP5.12
Rot. Bonds3

About (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one

(6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one (PubChem CID 11504009) has the molecular formula C30H48N2O3 and a molecular weight of 484.73 g/mol. Its IUPAC name is (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one.

Molecular Properties

Compound Name(6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
PubChem CID11504009
Molecular FormulaC30H48N2O3
Molecular Weight484.73 g/mol
Exact Mass484.37
IUPAC Name(6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
SMILESCC(C)C1=NC2CC=C3CC4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)C4CCC3[C@]2(C)CO1
InChIInChI=1S/C30H48N2O3/c1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h9,17-18,20-22,24-26,34H,10-16H2,1-8H3/t18-,20?,21?,22?,24+,25?,26-,28-,29-,30+/m0/s1
InChIKeyAICOOMRHRUFYCM-JJYVBEHWSA-N
XLogP5.12
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one with MolForge

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Related Compounds

(3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
CID 173382194
(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
CID 23635875
N-[(1R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide;(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
CID 162087389
N-[(1S,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylpropanamide
CID 173382196
N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]cyclohexanecarboxamide
CID 23635747
[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
CID 23635258
(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol
CID 162994785
(1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one
CID 160909133
4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde
CID 163003601
N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 143271026
(3R)-1-[(5R,8R,9S,10R,13S,14S,16R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
CID 100916588
(3R)-1-[(5S,8R,9S,10R,13S,14S,16R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
CID 163185780

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
The IUPAC name of (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one (CID 11504009) is (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one.
What is the SMILES notation for (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
The canonical SMILES for (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one is CC(C)C1=NC2CC=C3CC4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)C4CCC3[C@]2(C)CO1.
What is the InChIKey of (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
The InChIKey is AICOOMRHRUFYCM-JJYVBEHWSA-N. The full InChI is InChI=1S/C30H48N2O3/c1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h9,17-18,20-22,24-26,34H,10-16H2,1-8H3/t18-,20?,21?,22?,24+,25?,26-,28-,29-,30+/m0/s1.
What are the key properties of (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
(6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one has a molecular weight of 484.73 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8R,10S,15S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one is sourced from PubChem (CID 11504009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).