(1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one

C29H37O7+ — CID 162090884

IUPAC(1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one
SMILESC=C1C(=O)[C@@]23[C@@H]4OC([CH2+])(C)O[C@@]25OC[C@]2(C6=C(C[C@@H]7CCCO[C@@H]7O6)CC(C)(C)[C@H]2[C@@H]5O)[C@@H]3CC[C@@H]14
InChIInChI=1S/C29H37O7/c1-14-17-8-9-18-27-13-33-29(28(18,20(14)30)23(17)35-26(4,5)36-29)21(31)19(27)25(2,3)12-16-11-15-7-6-10-32-24(15)34-22(16)27/h15,17-19,21,23-24,31H,1,4,6-13H2,2-3,5H3/q+1/t15-,17-,18-,19+,21-,23+,24+,26?,27-,28-,29+/m0/s1
InChIKeyIMANKQQVPUBNQN-GCIZJYHZSA-N
MW497.61 g/mol
LogP3.66
Rot. Bonds

About (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one

(1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one (PubChem CID 162090884) has the molecular formula C29H37O7+ and a molecular weight of 497.61 g/mol. Its IUPAC name is (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one.

Molecular Properties

Compound Name(1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one
PubChem CID162090884
Molecular FormulaC29H37O7+
Molecular Weight497.61 g/mol
Exact Mass497.25
IUPAC Name(1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one
SMILESC=C1C(=O)[C@@]23[C@@H]4OC([CH2+])(C)O[C@@]25OC[C@]2(C6=C(C[C@@H]7CCCO[C@@H]7O6)CC(C)(C)[C@H]2[C@@H]5O)[C@@H]3CC[C@@H]14
InChIInChI=1S/C29H37O7/c1-14-17-8-9-18-27-13-33-29(28(18,20(14)30)23(17)35-26(4,5)36-29)21(31)19(27)25(2,3)12-16-11-15-7-6-10-32-24(15)34-22(16)27/h15,17-19,21,23-24,31H,1,4,6-13H2,2-3,5H3/q+1/t15-,17-,18-,19+,21-,23+,24+,26?,27-,28-,29+/m0/s1
InChIKeyIMANKQQVPUBNQN-GCIZJYHZSA-N
XLogP3.66
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one with MolForge

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Related Compounds

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CID 121262643
(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde
CID 129024391
14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
CID 123572479
(1R,10S,11S,12R,15R,21R)-10,11,21-trihydroxy-4,8,8-trimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
CID 121250120
(1R,10S,11R,12R,15S,21R)-4-(azepan-1-yl)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
CID 130307685
(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
CID 71734118
N-[(1R,9R,10S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide
CID 140709390
N-[(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-13-oxo-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-4-yl]acetamide
CID 71734208
(1R,9R,10S,11R,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(prop-2-enylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
CID 72734470
[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 11133622
(1S,2S,5S,8R,9R,14S,15R,18S,19S)-18-[4-(4-tert-butylphenyl)triazol-1-yl]-14,19-dihydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-7-one
CID 121262600
[(1S,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 44585564

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one?
The IUPAC name of (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one (CID 162090884) is (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one.
What is the SMILES notation for (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one?
The canonical SMILES for (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one is C=C1C(=O)[C@@]23[C@@H]4OC([CH2+])(C)O[C@@]25OC[C@]2(C6=C(C[C@@H]7CCCO[C@@H]7O6)CC(C)(C)[C@H]2[C@@H]5O)[C@@H]3CC[C@@H]14.
What is the InChIKey of (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one?
The InChIKey is IMANKQQVPUBNQN-GCIZJYHZSA-N. The full InChI is InChI=1S/C29H37O7/c1-14-17-8-9-18-27-13-33-29(28(18,20(14)30)23(17)35-26(4,5)36-29)21(31)19(27)25(2,3)12-16-11-15-7-6-10-32-24(15)34-22(16)27/h15,17-19,21,23-24,31H,1,4,6-13H2,2-3,5H3/q+1/t15-,17-,18-,19+,21-,23+,24+,26?,27-,28-,29+/m0/s1.
What are the key properties of (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one?
(1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one has a molecular weight of 497.61 g/mol, XLogP of 3.66, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one is sourced from PubChem (CID 162090884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).