(1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione

C30H43NO4 — CID 172676735

IUPAC(1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione
SMILESCC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)N4CCOCC4)[C@H]2C[C@@H]1[C@H]1C(=O)CCC(=O)[C@H]13
InChIInChI=1S/C30H43NO4/c1-18(2)20-17-30-11-8-23-28(3,9-5-10-29(23,4)27(34)31-12-14-35-15-13-31)24(30)16-19(20)25-21(32)6-7-22(33)26(25)30/h17-19,23-26H,5-16H2,1-4H3/t19-,23+,24+,25-,26+,28-,29-,30-/m0/s1
InChIKeyDBDQZIPYCQNATQ-PNJVPEQOSA-N
MW481.68 g/mol
LogP4.83
Rot. Bonds2

About (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione

(1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione (PubChem CID 172676735) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione.

Molecular Properties

Compound Name(1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione
PubChem CID172676735
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Name(1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione
SMILESCC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)N4CCOCC4)[C@H]2C[C@@H]1[C@H]1C(=O)CCC(=O)[C@H]13
InChIInChI=1S/C30H43NO4/c1-18(2)20-17-30-11-8-23-28(3,9-5-10-29(23,4)27(34)31-12-14-35-15-13-31)24(30)16-19(20)25-21(32)6-7-22(33)26(25)30/h17-19,23-26H,5-16H2,1-4H3/t19-,23+,24+,25-,26+,28-,29-,30-/m0/s1
InChIKeyDBDQZIPYCQNATQ-PNJVPEQOSA-N
XLogP4.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione with MolForge

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Related Compounds

5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
CID 3301724
methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
CID 46397520
methyl (2S)-2-[[(1S,4R,5R,9R,10R,12R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]propanoate
CID 122190717
methyl (2R)-2-[[(1S,4R,9R,10R,12R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]-3-methylbutanoate
CID 163319708
(1S,4S,5R,9R,10S,12R,13R,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98121905
(1S,4S,5R,9R,10S,12S,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98657299
(4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride
CID 134158962
(1S,4R,5R,9R,10S,12S,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylic acid
CID 98657022
methyl (1S,4S,5R,9R,10S,12S,13R,18S)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate
CID 100882342
5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 5322210
diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate
CID 134158549
(1S,4S,5R,9R,10S,12S,13R,17R)-5,9-dimethyl-14,16-dioxo-15-phenyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98657308

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione?
The IUPAC name of (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione (CID 172676735) is (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione.
What is the SMILES notation for (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione?
The canonical SMILES for (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione is CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)N4CCOCC4)[C@H]2C[C@@H]1[C@H]1C(=O)CCC(=O)[C@H]13.
What is the InChIKey of (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione?
The InChIKey is DBDQZIPYCQNATQ-PNJVPEQOSA-N. The full InChI is InChI=1S/C30H43NO4/c1-18(2)20-17-30-11-8-23-28(3,9-5-10-29(23,4)27(34)31-12-14-35-15-13-31)24(30)16-19(20)25-21(32)6-7-22(33)26(25)30/h17-19,23-26H,5-16H2,1-4H3/t19-,23+,24+,25-,26+,28-,29-,30-/m0/s1.
What are the key properties of (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione?
(1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione has a molecular weight of 481.68 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione is sourced from PubChem (CID 172676735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).