(1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol

C31H47NO3 — CID 158567785

IUPAC(1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol
SMILESCCC[C@]12c3c4ccc(O)c3O[C@H]1[C@@]1(C)CC[C@@]2(C[C@@H]1C(C)(O)C(C)(C)C)[C@H](N(C)CC1CC1)C4
InChIInChI=1S/C31H47NO3/c1-8-13-31-24-20-11-12-21(33)25(24)35-26(31)28(5)14-15-30(31,17-22(28)29(6,34)27(2,3)4)23(16-20)32(7)18-19-9-10-19/h11-12,19,22-23,26,33-34H,8-10,13-18H2,1-7H3/t22-,23+,26-,28-,29?,30+,31-/m0/s1
InChIKeyXOUFJBASQJVEQJ-FARWBAJTSA-N
MW481.72 g/mol
LogP6.06
Rot. Bonds6

About (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol

(1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol (PubChem CID 158567785) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol.

Molecular Properties

Compound Name(1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol
PubChem CID158567785
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Name(1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol
SMILESCCC[C@]12c3c4ccc(O)c3O[C@H]1[C@@]1(C)CC[C@@]2(C[C@@H]1C(C)(O)C(C)(C)C)[C@H](N(C)CC1CC1)C4
InChIInChI=1S/C31H47NO3/c1-8-13-31-24-20-11-12-21(33)25(24)35-26(31)28(5)14-15-30(31,17-22(28)29(6,34)27(2,3)4)23(16-20)32(7)18-19-9-10-19/h11-12,19,22-23,26,33-34H,8-10,13-18H2,1-7H3/t22-,23+,26-,28-,29?,30+,31-/m0/s1
InChIKeyXOUFJBASQJVEQJ-FARWBAJTSA-N
XLogP6.06
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol with MolForge

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Related Compounds

(1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol
CID 118070185
(2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 58206324
(1S,2S,8R,16R,18R)-7-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-17-methoxy-15-oxa-7-azahexacyclo[15.2.2.12,10.01,8.02,16.014,22]docosa-10(22),11,13-trien-13-ol
CID 140843917
(1S,2S,8R,16R,17R,18R)-7-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-17-methoxy-15-oxa-7-azahexacyclo[15.2.2.12,10.01,8.02,16.014,22]docosa-10(22),11,13-trien-13-ol
CID 162100810
(1S,2S,6R,14R,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-(hydroxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 118857900
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 126761287
(1S,2S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 118477786
(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 23844115
(1S,2S,6R,14R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 135867691
[(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] [(1S,2S,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] carbonate
CID 59384208
(1S,2S,6R,15R,16R)-5-[cyclopropyl(dideuterio)methyl]-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 160669013
acetic acid;(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 162278432

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol?
The IUPAC name of (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol (CID 158567785) is (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol.
What is the SMILES notation for (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol?
The canonical SMILES for (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol is CCC[C@]12c3c4ccc(O)c3O[C@H]1[C@@]1(C)CC[C@@]2(C[C@@H]1C(C)(O)C(C)(C)C)[C@H](N(C)CC1CC1)C4.
What is the InChIKey of (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol?
The InChIKey is XOUFJBASQJVEQJ-FARWBAJTSA-N. The full InChI is InChI=1S/C31H47NO3/c1-8-13-31-24-20-11-12-21(33)25(24)35-26(31)28(5)14-15-30(31,17-22(28)29(6,34)27(2,3)4)23(16-20)32(7)18-19-9-10-19/h11-12,19,22-23,26,33-34H,8-10,13-18H2,1-7H3/t22-,23+,26-,28-,29?,30+,31-/m0/s1.
What are the key properties of (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol?
(1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol has a molecular weight of 481.72 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol is sourced from PubChem (CID 158567785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).