(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

C33H47NO5 — CID 145301050

IUPAC(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
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3CC[C@](C)(C(=O)NC(CO)CO)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H47NO5/c1-20-22-7-8-26-31(4,23(22)17-24(37)27(20)38)14-16-32(5)25-9-10-30(3,28(39)34-21(18-35)19-36)12-11-29(25,2)13-15-33(26,32)6/h7-8,17,21,25,35-36,38H,9-16,18-19H2,1-6H3,(H,34,39)/t25-,29+,30-,31-,32-,33+/m0/s1
InChIKeySTRLMERSKCFORJ-RLOFWECXSA-N
MW537.74 g/mol
LogP5.47
Rot. Bonds4

About (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

(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 (PubChem CID 145301050) has the molecular formula C33H47NO5 and a molecular weight of 537.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145301050
Molecular FormulaC33H47NO5
Molecular Weight537.74 g/mol
Exact Mass537.35
IUPAC Name(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
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3CC[C@](C)(C(=O)NC(CO)CO)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H47NO5/c1-20-22-7-8-26-31(4,23(22)17-24(37)27(20)38)14-16-32(5)25-9-10-30(3,28(39)34-21(18-35)19-36)12-11-29(25,2)13-15-33(26,32)6/h7-8,17,21,25,35-36,38H,9-16,18-19H2,1-6H3,(H,34,39)/t25-,29+,30-,31-,32-,33+/m0/s1
InChIKeySTRLMERSKCFORJ-RLOFWECXSA-N
XLogP5.47
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3CC[C@](C)(C(=O)NC(CO)CO)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is STRLMERSKCFORJ-RLOFWECXSA-N. The full InChI is InChI=1S/C33H47NO5/c1-20-22-7-8-26-31(4,23(22)17-24(37)27(20)38)14-16-32(5)25-9-10-30(3,28(39)34-21(18-35)19-36)12-11-29(25,2)13-15-33(26,32)6/h7-8,17,21,25,35-36,38H,9-16,18-19H2,1-6H3,(H,34,39)/t25-,29+,30-,31-,32-,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 537.74 g/mol, XLogP of 5.47, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145301050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).