(1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide

C33H47NO3 — CID 145301038

IUPAC(1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide
SMILESCC1=C(OC(C)C)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3CC[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H47NO3/c1-20(2)37-27-21(3)22-9-10-26-31(6,23(22)19-24(27)35)16-18-32(7)25-11-12-30(5,28(34)36)14-13-29(25,4)15-17-33(26,32)8/h9-10,19-20,25H,11-18H2,1-8H3,(H2,34,36)/t25-,29+,30-,31-,32-,33+/m0/s1
InChIKeyUBWXGUJQIMIACL-RLOFWECXSA-N
MW505.74 g/mol
LogP7.36
Rot. Bonds3

About (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide

(1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide (PubChem CID 145301038) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide.

Molecular Properties

Compound Name(1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide
PubChem CID145301038
Molecular FormulaC33H47NO3
Molecular Weight505.74 g/mol
Exact Mass505.36
IUPAC Name(1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide
SMILESCC1=C(OC(C)C)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3CC[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H47NO3/c1-20(2)37-27-21(3)22-9-10-26-31(6,23(22)19-24(27)35)16-18-32(7)25-11-12-30(5,28(34)36)14-13-29(25,4)15-17-33(26,32)8/h9-10,19-20,25H,11-18H2,1-8H3,(H2,34,36)/t25-,29+,30-,31-,32-,33+/m0/s1
InChIKeyUBWXGUJQIMIACL-RLOFWECXSA-N
XLogP7.36
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide with MolForge

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Related Compounds

[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate
CID 118404334
(1S,11R,14S,15S,18S,21S)-N-(1,3-dihydroxypropan-2-yl)-7-hydroxy-1,6,11,14,18,21-hexamethyl-8-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide
CID 145301050
(6aS,6bS,8aS,11R,12aR,14aR)-11-(1-aminoethenyl)-4,6a,6b,8a,11,14a-hexamethyl-3-(3-methylbut-2-enoxy)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 129067607
methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 24996118
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
(6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 145300949
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
ethyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-phenylmethoxy-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 145300928
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-propan-2-yl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197171
prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 162665206
(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-3-propan-2-yloxy-7,8,9,10,12,12a,13,14-octahydropicen-2-one;(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one;(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[(4-methylpiperazin-1-yl)methyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one;(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(piperidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 157381576
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790

Frequently Asked Questions

What is the IUPAC name of (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide?
The IUPAC name of (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide (CID 145301038) is (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide.
What is the SMILES notation for (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide?
The canonical SMILES for (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide is CC1=C(OC(C)C)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3CC[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide?
The InChIKey is UBWXGUJQIMIACL-RLOFWECXSA-N. The full InChI is InChI=1S/C33H47NO3/c1-20(2)37-27-21(3)22-9-10-26-31(6,23(22)19-24(27)35)16-18-32(7)25-11-12-30(5,28(34)36)14-13-29(25,4)15-17-33(26,32)8/h9-10,19-20,25H,11-18H2,1-8H3,(H2,34,36)/t25-,29+,30-,31-,32-,33+/m0/s1.
What are the key properties of (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide?
(1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide has a molecular weight of 505.74 g/mol, XLogP of 7.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,14S,15S,18S,21S)-1,6,11,14,18,21-hexamethyl-8-oxo-7-propan-2-yloxypentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide is sourced from PubChem (CID 145301038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).