(1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide

C33H45NO4 — CID 163633534

IUPAC(1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide
SMILESCOC12CC[C@@]3(CC1[C@](C)(O)C(C)(C)C)C14Cc5ccc(C(N)=O)c6c5[C@@]3(CCC1(CC1CC1)C4)[C@]2(C)O6
InChIInChI=1S/C33H45NO4/c1-26(2,3)27(4,36)22-17-30-12-14-33(22,37-6)28(5)32(30)13-11-29(15-19-7-8-19)18-31(29,30)16-20-9-10-21(25(34)35)24(38-28)23(20)32/h9-10,19,22,36H,7-8,11-18H2,1-6H3,(H2,34,35)/t22?,27-,28-,29?,30+,31?,32-,33?/m0/s1
InChIKeyHYDMCABCKJQXRR-SOOUKAAFSA-N
MW519.73 g/mol
LogP5.68
Rot. Bonds5

About (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide

(1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide (PubChem CID 163633534) has the molecular formula C33H45NO4 and a molecular weight of 519.73 g/mol. Its IUPAC name is (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide
PubChem CID163633534
Molecular FormulaC33H45NO4
Molecular Weight519.73 g/mol
Exact Mass519.33
IUPAC Name(1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide
SMILESCOC12CC[C@@]3(CC1[C@](C)(O)C(C)(C)C)C14Cc5ccc(C(N)=O)c6c5[C@@]3(CCC1(CC1CC1)C4)[C@]2(C)O6
InChIInChI=1S/C33H45NO4/c1-26(2,3)27(4,36)22-17-30-12-14-33(22,37-6)28(5)32(30)13-11-29(15-19-7-8-19)18-31(29,30)16-20-9-10-21(25(34)35)24(38-28)23(20)32/h9-10,19,22,36H,7-8,11-18H2,1-6H3,(H2,34,35)/t22?,27-,28-,29?,30+,31?,32-,33?/m0/s1
InChIKeyHYDMCABCKJQXRR-SOOUKAAFSA-N
XLogP5.68
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide?
The IUPAC name of (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide (CID 163633534) is (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide.
What is the SMILES notation for (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide?
The canonical SMILES for (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide is COC12CC[C@@]3(CC1[C@](C)(O)C(C)(C)C)C14Cc5ccc(C(N)=O)c6c5[C@@]3(CCC1(CC1CC1)C4)[C@]2(C)O6.
What is the InChIKey of (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide?
The InChIKey is HYDMCABCKJQXRR-SOOUKAAFSA-N. The full InChI is InChI=1S/C33H45NO4/c1-26(2,3)27(4,36)22-17-30-12-14-33(22,37-6)28(5)32(30)13-11-29(15-19-7-8-19)18-31(29,30)16-20-9-10-21(25(34)35)24(38-28)23(20)32/h9-10,19,22,36H,7-8,11-18H2,1-6H3,(H2,34,35)/t22?,27-,28-,29?,30+,31?,32-,33?/m0/s1.
What are the key properties of (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide?
(1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide has a molecular weight of 519.73 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,15S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-15-methyl-14-oxaheptacyclo[14.2.2.12,9.01,7.02,4.07,15.08,13]henicosa-8,10,12-triene-12-carboxamide is sourced from PubChem (CID 163633534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).