(3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one

C29H46N2O3 — CID 23635496

IUPAC(3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
SMILESCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C29H46N2O3/c1-16(2)26-31-24-11-8-18-12-19-21(10-9-20(18)27(24,4)15-34-26)28(5)14-23(33)25(17(3)30-7)29(28,6)13-22(19)32/h8,16-17,19-21,23-25,30,33H,9-15H2,1-7H3/t17-,19+,20+,21+,23+,24-,25-,27-,28-,29+/m0/s1
InChIKeyUQAHSQZJTMTZHV-NAPGQHCVSA-N
MW470.70 g/mol
LogP4.78
Rot. Bonds3

About (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one

(3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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 23635496) has the molecular formula C29H46N2O3 and a molecular weight of 470.70 g/mol. Its IUPAC name is (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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(3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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 CID23635496
Molecular FormulaC29H46N2O3
Molecular Weight470.70 g/mol
Exact Mass470.35
IUPAC Name(3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
SMILESCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C29H46N2O3/c1-16(2)26-31-24-11-8-18-12-19-21(10-9-20(18)27(24,4)15-34-26)28(5)14-23(33)25(17(3)30-7)29(28,6)13-22(19)32/h8,16-17,19-21,23-25,30,33H,9-15H2,1-7H3/t17-,19+,20+,21+,23+,24-,25-,27-,28-,29+/m0/s1
InChIKeyUQAHSQZJTMTZHV-NAPGQHCVSA-N
XLogP4.78
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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 (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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 23635496) is (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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 (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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 (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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 CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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 UQAHSQZJTMTZHV-NAPGQHCVSA-N. The full InChI is InChI=1S/C29H46N2O3/c1-16(2)26-31-24-11-8-18-12-19-21(10-9-20(18)27(24,4)15-34-26)28(5)14-23(33)25(17(3)30-7)29(28,6)13-22(19)32/h8,16-17,19-21,23-25,30,33H,9-15H2,1-7H3/t17-,19+,20+,21+,23+,24-,25-,27-,28-,29+/m0/s1.
What are the key properties of (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
(3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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 470.70 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S,8R,10S,11R,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-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 23635496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).